| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)C(=C(C(=O)C2=O)Br)Br |
| Molar mass | 313.8578 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.4352 |
| Number of basis functions | 248 |
| Zero Point Vibrational Energy | 0.121942 |
| InChI | InChI=1/C10H4Br2O2/c11-7-5-3-1-2-4-6(5)9(13)10(14)8(7)12/h1-4H |
| Number of occupied orbitals | 75 |
| Energy at 0K | -5670.371933 |
| Input SMILES | O=C1C(=O)C(=C(c2c1cccc2)Br)Br |
| Number of orbitals | 248 |
| Number of virtual orbitals | 173 |
| Standard InChI | InChI=1S/C10H4Br2O2/c11-7-5-3-1-2-4-6(5)9(13)10(14)8(7)12/h1-4H |
| Total Energy | -5670.361 |
| Entropy | 1.733356D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -5670.360056 |
| Standard InChI Key | InChIKey=RREGUUQEPVMPDL-UHFFFAOYSA-N |
| Final Isomeric SMILES | BrC1=C(Br)C(=O)C(=O)[C]2[CH][CH][CH][CH][C]12 |
| SMILES | BrC1=C(Br)[C]2[C]([CH][CH][CH][CH]2)C(=O)C1=O |
| Gibbs energy | -5670.411736 |
| Thermal correction to Energy | 0.132874 |
| Thermal correction to Enthalpy | 0.133818 |
| Thermal correction to Gibbs energy | 0.082139 |
